Fig. 5: Orbital fragment analysis of o-ICz-PI and p-ICz-PI HOMO and LUMO levels. | Nature Communications

Fig. 5: Orbital fragment analysis of o-ICz-PI and p-ICz-PI HOMO and LUMO levels.

From: Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence

Fig. 5

Fragment molecular orbital interaction for HOMOs and LUMOs of o-ICz-PI and p-ICz-PI. As shown in the supporting information, the S1 state is predominantly HOMO-LUMO character. The character of the HOMO does not change between the two isomers, but the delocalisation of the LUMO is controlled by the interaction between the two fragments. Orbital energies are given in bracket in eV.

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